7-ethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 27564
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1C(=O)C(=O)c2c1c(ccc2)CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C2=O
• InChI: InChI=1S/C10H9NO2/c1-2-6-4-3-5-7-8(6)11-10(13)9(7)12/h3-5H,2H2,1H3,(H,11,12,13)
• InChIKey: YMZGAPGIOFRUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-ethyl-1H-indole-2,3-dione
• Synonyms: 7-Ethyl-1H-indole-2,3-dione; 7-Ethylindoline-2,3-dione; 7-ethyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 79183-65-6
• MDL Number: MFCD00047222
• PubChem SID: 160990871
• PubChem CID: 247365

CALCULATED PROPERTIES

• Acid pKa: 8.9467325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.559386
• LogD (pH = 7.4): 2.547987
• Log P: 2.5595336
• Molar Refractivity: 50.1172 cm^3
• Polarizability: 18.138474 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%